#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4501528
loop_
_publ_author_name
'Rivera-Carrillo, Marlyn'
'Chakraborty, Indranil'
'Raptis, Raphael G.'
_publ_section_title
;
 Systematic Synthesis of a Metal Organic Framework Based on Triangular
 Cu3(μ3-OH) Secondary Building Units: From a 0-D Complex to a 1-D Chain
 and a 3-D Lattice
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2606
_journal_paper_doi               10.1021/cg100060p
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H23 Cu3 F6 N9 O7.5 S2'
_chemical_formula_weight         950.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.583(4)
_cell_length_b                   13.153(3)
_cell_length_c                   34.538(8)
_cell_measurement_temperature    298(2)
_cell_volume                     7533(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            38801
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         10566
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1661
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1659P)²+0.5534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                5560
_reflns_number_total             10566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100060p_si_002.cif
_cod_data_source_block           mr208
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pca2(1)
_cod_database_code               4501528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.94692(15) 0.76451(17) 0.79294(7) 0.0757(7) Uani 1 1 d .
Cu2 Cu 1.14221(15) 0.72960(18) 0.77158(7) 0.0724(7) Uani 1 1 d .
Cu3 Cu 1.03808(13) 0.89616(15) 0.72332(7) 0.0664(6) Uani 1 1 d .
Cu4 Cu 0.43064(15) 0.76321(19) 0.99643(7) 0.0763(7) Uani 1 1 d .
Cu5 Cu 0.35504(13) 0.61903(14) 1.06695(7) 0.0641(6) Uani 1 1 d .
Cu6 Cu 0.23122(13) 0.75746(17) 1.01452(7) 0.0697(7) Uani 1 1 d .
N1 N 0.8915(9) 0.8689(11) 0.7663(5) 0.076(5) Uani 1 1 d .
N2 N 0.9291(9) 0.9216(11) 0.7374(5) 0.070(4) Uani 1 1 d .
N3 N 1.1363(10) 0.8494(13) 0.7033(5) 0.077(4) Uani 1 1 d .
N4 N 1.1795(10) 0.7763(11) 0.7209(5) 0.076(4) Uani 1 1 d .
N5 N 1.0964(11) 0.6746(14) 0.8178(5) 0.090(6) Uani 1 1 d U
N6 N 1.0154(12) 0.6721(13) 0.8246(5) 0.082(5) Uani 1 1 d .
N7 N 1.0485(10) 1.0289(11) 0.6950(6) 0.075(5) Uani 1 1 d .
N10 N 0.4996(11) 0.6727(12) 1.0263(5) 0.081(5) Uani 1 1 d .
N11 N 0.4694(11) 0.6102(12) 1.0529(5) 0.084(5) Uani 1 1 d .
N12 N 0.2432(10) 0.6372(10) 1.0841(4) 0.062(4) Uani 1 1 d .
N13 N 0.1956(9) 0.6978(12) 1.0637(5) 0.072(4) Uani 1 1 d .
N14 N 0.2763(12) 0.8237(10) 0.9687(4) 0.074(5) Uani 1 1 d .
N15 N 0.3565(12) 0.8330(12) 0.9658(5) 0.082(5) Uani 1 1 d .
N16 N 0.3679(10) 0.4889(12) 1.0972(4) 0.068(4) Uani 1 1 d .
C1 C 0.8739(14) 0.9930(15) 0.7271(9) 0.104(8) Uani 1 1 d .
H1 H 0.8849 1.0426 0.7086 0.124 Uiso 1 1 calc R
C2 C 0.8071(16) 0.988(2) 0.7441(8) 0.104(8) Uani 1 1 d .
H2 H 0.7618 1.0284 0.7405 0.125 Uiso 1 1 calc R
C3 C 0.8169(14) 0.908(2) 0.7693(9) 0.113(8) Uani 1 1 d .
H3 H 0.7774 0.8842 0.7862 0.135 Uiso 1 1 calc R
C4 C 1.2473(15) 0.7580(16) 0.7020(8) 0.099(8) Uani 1 1 d U
H4 H 1.2874 0.7130 0.7098 0.119 Uiso 1 1 calc R
C5 C 1.2490(14) 0.8103(18) 0.6722(7) 0.104(8) Uani 1 1 d U
H5 H 1.2888 0.8087 0.6532 0.125 Uiso 1 1 calc R
C6 C 1.1811(14) 0.8714(19) 0.6721(8) 0.103(8) Uani 1 1 d .
H6 H 1.1685 0.9198 0.6534 0.123 Uiso 1 1 calc R
C10 C 1.0277(12) 1.0419(15) 0.6582(7) 0.084(6) Uani 1 1 d .
H10 H 1.0013 0.9903 0.6448 0.100 Uiso 1 1 calc R
C11 C 1.0915(15) 1.1033(17) 0.7126(8) 0.103(7) Uani 1 1 d .
H11 H 1.1131 1.0923 0.7371 0.123 Uiso 1 1 calc R
C12 C 1.1037(13) 1.1989(16) 0.6935(7) 0.091(7) Uani 1 1 d .
H12 H 1.1260 1.2528 0.7073 0.109 Uiso 1 1 calc R
C13 C 1.0840(12) 1.2124(15) 0.6570(5) 0.065(5) Uani 1 1 d .
C14 C 1.0463(14) 1.1367(17) 0.6389(6) 0.088(7) Uani 1 1 d .
H14 H 1.0314 1.1450 0.6131 0.105 Uiso 1 1 calc R
C30 C 0.5295(14) 0.5540(17) 1.0683(7) 0.100(8) Uani 1 1 d .
H30 H 0.5235 0.5102 1.0893 0.120 Uiso 1 1 calc R
C31 C 0.5975(15) 0.569(3) 1.0497(8) 0.152(14) Uani 1 1 d .
H31 H 0.6456 0.5340 1.0527 0.182 Uiso 1 1 calc R
C32 C 0.5815(12) 0.6554(19) 1.0228(8) 0.103(8) Uani 1 1 d .
H32 H 0.6181 0.6897 1.0072 0.124 Uiso 1 1 calc R
C33 C 0.1239(11) 0.6958(16) 1.0840(6) 0.076(6) Uani 1 1 d .
H33 H 0.0773 0.7290 1.0759 0.091 Uiso 1 1 calc R
C34 C 0.1285(13) 0.6415(16) 1.1162(5) 0.075(5) Uani 1 1 d U
H34 H 0.0891 0.6309 1.1349 0.090 Uiso 1 1 calc R
C35 C 0.2065(14) 0.6046(13) 1.1151(5) 0.071(5) Uani 1 1 d U
H35 H 0.2295 0.5626 1.1337 0.086 Uiso 1 1 calc R
C36 C 0.3669(19) 0.8845(19) 0.9309(7) 0.116(8) Uani 1 1 d U
H36 H 0.4169 0.9005 0.9203 0.139 Uiso 1 1 calc R
C37 C 0.292(2) 0.909(2) 0.9135(8) 0.141(12) Uani 1 1 d U
H37 H 0.2802 0.9445 0.8908 0.169 Uiso 1 1 calc R
C38 C 0.2422(13) 0.8680(16) 0.9394(7) 0.082(6) Uani 1 1 d .
H38 H 0.1864 0.8705 0.9366 0.099 Uiso 1 1 calc R
C39 C 0.3573(13) 0.3998(15) 1.0803(5) 0.078(6) Uani 1 1 d .
H39 H 0.3385 0.3969 1.0550 0.094 Uiso 1 1 calc R
C40 C 0.3742(17) 0.3093(15) 1.1003(8) 0.112(9) Uani 1 1 d .
H40 H 0.3669 0.2479 1.0875 0.134 Uiso 1 1 calc R
C41 C 0.4005(13) 0.3076(15) 1.1372(5) 0.069(5) Uani 1 1 d .
C42 C 0.4039(14) 0.4022(14) 1.1561(8) 0.101(8) Uani 1 1 d .
H42 H 0.4114 0.4079 1.1827 0.121 Uiso 1 1 calc R
C43 C 0.3951(14) 0.4878(15) 1.1321(7) 0.085(6) Uani 1 1 d .
H43 H 0.4106 0.5500 1.1425 0.102 Uiso 1 1 calc R
O1 O 1.0325(8) 0.7664(8) 0.7530(3) 0.065(3) Uani 1 1 d .
O2 O 0.3438(6) 0.7452(7) 1.0358(3) 0.054(3) Uani 1 1 d .
S1 S 0.5950(5) 0.5774(5) 0.2146(2) 0.109(2) Uani 1 1 d D
O3 O 0.5176(13) 0.6175(18) 0.2013(6) 0.165(9) Uani 1 1 d .
O4 O 0.6028(16) 0.4732(12) 0.2060(6) 0.168(9) Uani 1 1 d .
O5 O 0.6141(10) 0.6135(11) 0.2528(4) 0.093(4) Uani 1 1 d .
C49 C 0.662(2) 0.642(3) 0.1961(11) 0.610 Uani 1 1 d D
F1 F 0.738(3) 0.601(2) 0.2021(9) 0.364(9) Uani 1 1 d D
F2 F 0.656(3) 0.743(2) 0.1836(9) 0.364(9) Uani 1 1 d D
F3 F 0.6634(19) 0.634(2) 0.1557(10) 0.291(18) Uani 1 1 d D
S2 S 0.4077(5) -0.0192(6) 0.3219(2) 0.115(2) Uani 1 1 d U
O7 O 0.331(2) -0.003(2) 0.3482(6) 0.212(13) Uani 1 1 d .
O8 O 0.3906(19) -0.0539(18) 0.2886(8) 0.198(6) Uani 1 1 d .
C50 C 0.461(3) 0.054(4) 0.3313(9) 0.610 Uani 1 1 d D
F4 F 0.417(3) 0.135(3) 0.3189(12) 0.35(2) Uani 1 1 d D
F5 F 0.511(4) 0.090(3) 0.3038(10) 0.364(9) Uani 1 1 d D
F6 F 0.475(3) 0.077(5) 0.3689(12) 0.578 Uani 1 1 d D
S3 S 0.2320(5) 0.0188(6) 0.5589(3) 0.142(3) Uani 1 1 d D
C54 C 0.250(3) 0.112(2) 0.5947(8) 0.610 Uani 1 1 d D
S4 S 0.1962(8) 0.5172(7) 0.4717(2) 0.166(5) Uani 1 1 d DU
O12 O 0.2402(18) 0.5694(16) 0.4919(8) 0.229(16) Uani 1 1 d .
O13 O 0.1990(17) 0.4009(17) 0.4805(8) 0.187(10) Uani 1 1 d .
O14 O 0.1324(19) 0.561(3) 0.4454(11) 0.317(19) Uani 1 1 d DU
C52 C 0.221(3) 0.520(11) 0.4206(7) 0.610 Uani 1 1 d D
F10 F 0.196(3) 0.485(3) 0.3970(11) 0.364(9) Uani 1 1 d .
F11 F 0.213(3) 0.625(3) 0.4181(10) 0.364(9) Uani 1 1 d .
F12 F 0.297(2) 0.4952(19) 0.4307(16) 0.41(4) Uani 1 1 d D
N8 N 1.2539(12) 0.7149(18) 0.7934(7) 0.119(7) Uani 1 1 d U
C15 C 1.2936(4) 0.6190(5) 0.78903(17) 0.132(9) Uani 1 1 d U
H15 H 1.2708 0.5684 0.7737 0.159 Uiso 1 1 calc R
C16 C 1.3665(4) 0.6023(5) 0.80783(17) 0.193(18) Uani 1 1 d R
H16 H 1.3909 0.5387 0.8066 0.231 Uiso 1 1 d R
C17 C 1.4029(4) 0.6805(5) 0.82849(17) 0.42(7) Uani 1 1 d R
H17 H 1.4517 0.6693 0.8411 0.499 Uiso 1 1 d R
C18 C 1.3664(4) 0.7755(5) 0.83036(17) 0.36(5) Uani 1 1 d R
H18 H 1.3907 0.8278 0.8442 0.430 Uiso 1 1 d R
C19 C 1.2934(4) 0.7922(5) 0.81155(17) 0.179(13) Uani 1 1 d RU
H19 H 1.2690 0.8558 0.8128 0.215 Uiso 1 1 d R
N9 N 0.8597(4) 0.7563(5) 0.83138(17) 0.101(6) Uani 1 1 d RU
C20 C 0.7884(4) 0.7027(5) 0.82244(17) 0.107(8) Uani 1 1 d R
H20 H 0.7862 0.6658 0.7995 0.129 Uiso 1 1 d R
C21 C 0.7200(4) 0.7028(5) 0.84699(17) 0.098(7) Uani 1 1 d R
H21 H 0.6741 0.6653 0.8410 0.117 Uiso 1 1 d R
C22 C 0.7243(4) 0.7604(5) 0.88000(17) 0.093(7) Uani 1 1 d R
C23 C 0.7959(4) 0.8067(5) 0.89083(17) 0.092(7) Uani 1 1 d R
H23 H 0.8008 0.8352 0.9154 0.110 Uiso 1 1 d R
C24 C 0.8634(4) 0.8109(5) 0.86404(17) 0.127(9) Uani 1 1 d RU
H24 H 0.9083 0.8508 0.8695 0.152 Uiso 1 1 d R
N18 N 0.5185(4) 0.7719(5) 0.95546(17) 0.107(7) Uani 1 1 d RU
C25 C 0.5251(4) 0.6964(5) 0.92682(17) 0.099(8) Uani 1 1 d R
H25 H 0.4837 0.6504 0.9220 0.119 Uiso 1 1 d R
C26 C 0.5924(4) 0.6944(5) 0.90734(17) 0.103(8) Uani 1 1 d RU
H26 H 0.6009 0.6362 0.8926 0.123 Uiso 1 1 d R
C27 C 0.6485(4) 0.7615(5) 0.90562(17) 0.089(6) Uani 1 1 d RU
C28 C 0.6396(4) 0.8407(5) 0.93090(17) 0.117(9) Uani 1 1 d RU
H28 H 0.6758 0.8948 0.9309 0.141 Uiso 1 1 d R
C29 C 0.5721(4) 0.8379(5) 0.95772(17) 0.129(9) Uani 1 1 d RU
H29 H 0.5688 0.8868 0.9771 0.155 Uiso 1 1 d R
C44 C 0.0755(4) 0.6721(5) 0.98584(17) 0.123(9) Uani 1 1 d R
H44 H 0.1049 0.6119 0.9857 0.148 Uiso 1 1 d R
C45 C -0.0057(4) 0.6714(5) 0.97589(17) 0.164(14) Uani 1 1 d RU
H45 H -0.0307 0.6106 0.9691 0.196 Uiso 1 1 d R
C46 C -0.0496(4) 0.7614(5) 0.97608(17) 0.198(18) Uani 1 1 d RU
H46 H -0.1040 0.7608 0.9694 0.237 Uiso 1 1 d R
C47 C -0.0123(4) 0.8522(5) 0.98620(17) 0.23(3) Uani 1 1 d RU
H47 H -0.0417 0.9124 0.9863 0.279 Uiso 1 1 d R
C48 C 0.0689(4) 0.8530(5) 0.99614(17) 0.119(8) Uani 1 1 d R
H48 H 0.0939 0.9137 1.0029 0.143 Uiso 1 1 d R
N17 N 0.1128(4) 0.7630(5) 0.99596(17) 0.096(5) Uani 1 1 d R
O16 O 0.0251(14) 0.9146(18) 0.5399(7) 0.174(9) Uani 1 1 d .
H11A H 0.0729 0.9248 0.5282 0.209 Uiso 1 1 d R
H11B H -0.0209 0.9186 0.5261 0.209 Uiso 1 1 d R
C9 C 1.120(2) 0.610(3) 0.8449(8) 0.139(9) Uani 1 1 d U
H9 H 1.1737 0.5881 0.8462 0.167 Uiso 1 1 calc R
C8 C 1.069(2) 0.580(3) 0.8685(7) 0.148(11) Uani 1 1 d U
H8 H 1.0770 0.5390 0.8902 0.177 Uiso 1 1 calc R
C7 C 0.999(2) 0.619(2) 0.8559(8) 0.133(11) Uani 1 1 d .
H7 H 0.9483 0.6106 0.8671 0.160 Uiso 1 1 calc R
O6 O 0.480(3) -0.091(3) 0.3439(16) 0.35(3) Uani 1 1 d U
F28 F 0.308(3) 0.045(2) 0.6064(10) 0.364(9) Uani 1 1 d D
F29 F 0.325(3) 0.158(3) 0.5848(9) 0.364(9) Uani 1 1 d D
F27 F 0.240(3) 0.073(3) 0.6323(9) 0.364(9) Uani 1 1 d D
O18 O 0.1537(12) 0.0644(18) 0.5556(7) 0.198(6) Uani 1 1 d D
O17 O 0.171(2) -0.061(2) 0.5683(8) 0.198(6) Uani 1 1 d .
O19 O 0.2748(18) -0.0620(18) 0.5431(12) 0.34(3) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
N1 Cu1 N9 90.6(5) .
N1 Cu1 O1 90.0(6) .
N9 Cu1 O1 177.0(4) .
N1 Cu1 N6 171.1(8) .
N9 Cu1 N6 90.9(6) .
O1 Cu1 N6 89.0(6) .
N5 Cu2 N4 173.1(8) .
N5 Cu2 O1 89.9(6) .
N4 Cu2 O1 85.6(6) .
N5 Cu2 N8 90.9(9) .
N4 Cu2 N8 94.3(8) .
O1 Cu2 N8 171.0(7) .
N3 Cu3 N2 168.1(7) .
N3 Cu3 O1 87.1(6) .
N2 Cu3 O1 88.6(6) .
N3 Cu3 N7 91.8(7) .
N2 Cu3 N7 93.0(6) .
O1 Cu3 N7 177.2(7) .
N15 Cu4 N10 171.7(8) .
N15 Cu4 O2 88.2(6) .
N10 Cu4 O2 89.4(6) .
N15 Cu4 N18 92.9(5) .
N10 Cu4 N18 89.0(5) .
O2 Cu4 N18 176.3(4) .
N11 Cu5 N12 175.0(7) .
N11 Cu5 O2 90.4(6) .
N12 Cu5 O2 88.5(5) .
N11 Cu5 N16 88.6(7) .
N12 Cu5 N16 92.7(6) .
O2 Cu5 N16 178.3(6) .
N14 Cu6 N13 173.8(7) .
N14 Cu6 O2 88.7(6) .
N13 Cu6 O2 86.0(6) .
N14 Cu6 N17 95.5(6) .
N13 Cu6 N17 89.8(5) .
O2 Cu6 N17 175.7(3) .
C3 N1 N2 106.5(17) .
C3 N1 Cu1 133.4(16) .
N2 N1 Cu1 120.1(12) .
C1 N2 N1 103.5(17) .
C1 N2 Cu3 134.1(16) .
N1 N2 Cu3 122.1(12) .
C6 N3 N4 102.9(16) .
C6 N3 Cu3 135.0(15) .
N4 N3 Cu3 122.1(13) .
C4 N4 N3 111.1(17) .
C4 N4 Cu2 130.8(16) .
N3 N4 Cu2 117.4(12) .
C9 N5 N6 99(2) .
C9 N5 Cu2 135.4(19) .
N6 N5 Cu2 123.0(12) .
C7 N6 N5 111(2) .
C7 N6 Cu1 131(2) .
N5 N6 Cu1 116.9(12) .
C10 N7 C11 118.3(17) .
C10 N7 Cu3 123.8(15) .
C11 N7 Cu3 116.9(16) .
N11 N10 C32 109.2(17) .
N11 N10 Cu4 121.5(14) .
C32 N10 Cu4 129.1(14) .
N10 N11 C30 109.4(17) .
N10 N11 Cu5 119.9(14) .
C30 N11 Cu5 130.5(15) .
C35 N12 N13 111.0(17) .
C35 N12 Cu5 130.5(15) .
N13 N12 Cu5 118.3(11) .
N12 N13 C33 103.2(16) .
N12 N13 Cu6 121.6(12) .
C33 N13 Cu6 135.0(16) .
C38 N14 N15 109.5(17) .
C38 N14 Cu6 131.7(17) .
N15 N14 Cu6 118.7(12) .
N14 N15 C36 103(2) .
N14 N15 Cu4 124.6(11) .
C36 N15 Cu4 130.4(17) .
C43 N16 C39 116.7(17) .
C43 N16 Cu5 122.2(15) .
C39 N16 Cu5 120.7(13) .
C2 C1 N2 116(2) .
C1 C2 C3 103(2) .
N1 C3 C2 111(2) .
C5 C4 N4 109(2) .
C4 C5 C6 108(2) .
N3 C6 C5 109(2) .
N7 C10 C14 120(2) .
N7 C11 C12 120(2) .
C13 C12 C11 122(2) .
C12 C13 C14 117.8(19) .
C12 C13 C41 121.6(19) 4_664
C14 C13 C41 120.5(16) 4_664
C13 C14 C10 121.9(19) .
C31 C30 N11 111(2) .
C30 C31 C32 106(2) .
N10 C32 C31 104.2(18) .
C34 C33 N13 113(2) .
C33 C34 C35 102.7(18) .
N12 C35 C34 110.2(19) .
N15 C36 C37 112(3) .
C38 C37 C36 99(2) .
N14 C38 C37 116(2) .
N16 C39 C40 120.6(19) .
C41 C40 C39 123(2) .
C40 C41 C42 115.8(19) .
C40 C41 C13 121(2) 4_645
C42 C41 C13 122.7(17) 4_645
C41 C42 C43 116(2) .
N16 C43 C42 126.8(19) .
Cu1 O1 Cu2 115.3(6) .
Cu1 O1 Cu3 113.8(6) .
Cu2 O1 Cu3 109.4(6) .
Cu5 O2 Cu4 113.6(5) .
Cu5 O2 Cu6 110.6(5) .
Cu4 O2 Cu6 114.3(5) .
O4 S1 O5 119.7(12) .
O4 S1 O3 111.4(15) .
O5 S1 O3 111.3(11) .
O4 S1 C49 112(2) .
O5 S1 C49 92.5(18) .
O3 S1 C49 108(2) .
F1 C49 F2 118(3) .
F1 C49 F3 96(3) .
F2 C49 F3 76(2) .
F1 C49 S1 112(3) .
F2 C49 S1 128(3) .
F3 C49 S1 113(3) .
O8 S2 C50 128(2) .
O8 S2 O7 112.8(18) .
C50 S2 O7 107(2) .
O8 S2 O6 111.1(18) .
C50 S2 O6 80(3) .
O7 S2 O6 113(2) .
S2 C50 F5 119(3) .
S2 C50 F6 121(5) .
F5 C50 F6 119(6) .
S2 C50 F4 98(4) .
F5 C50 F4 80(4) .
F6 C50 F4 103(4) .
O19 S3 O18 138.6(16) .
O19 S3 O17 83.8(19) .
O18 S3 O17 72.5(15) .
O19 S3 C54 136.3(19) .
O18 S3 C54 85.0(17) .
O17 S3 C54 116.7(18) .
F28 C54 F27 65(3) .
F28 C54 F29 74(3) .
F27 C54 F29 118(3) .
F28 C54 S3 83(2) .
F27 C54 S3 112(2) .
F29 C54 S3 106(2) .
O12 S4 O14 123(2) .
O12 S4 O13 114.9(17) .
O14 S4 O13 121(2) .
O12 S4 C52 114(4) .
O14 S4 C52 64(3) .
O13 S4 C52 102(5) .
F10 C52 F12 118(9) .
F10 C52 F11 111(7) .
F12 C52 F11 110(9) .
F10 C52 S4 132(10) .
F12 C52 S4 87.4(19) .
F11 C52 S4 93(6) .
C19 N8 C15 119.1(15) .
C19 N8 Cu2 122.9(12) .
C15 N8 Cu2 117.9(15) .
C16 C15 N8 119.3(10) .
C17 C16 C15 120.0 .
C16 C17 C18 120.0 .
C17 C18 C19 120.0 .
N8 C19 C18 120.9(8) .
C24 N9 C20 119.5 .
C24 N9 Cu1 120.3(2) .
C20 N9 Cu1 119.8(2) .
N9 C20 C21 122.7 .
C22 C21 C20 117.2 .
C21 C22 C23 120.8 .
C21 C22 C27 116.2 .
C23 C22 C27 122.8 .
C22 C23 C24 120.3 .
N9 C24 C23 118.7 .
C29 N18 C25 118.8 .
C29 N18 Cu4 120.4(2) .
C25 N18 Cu4 120.4(2) .
C26 C25 N18 116.4 .
C27 C26 C25 129.1 .
C26 C27 C28 114.6 .
C26 C27 C22 127.8 .
C28 C27 C22 117.5 .
C27 C28 C29 118.0 .
N18 C29 C28 121.8 .
N17 C44 C45 120.0 .
C46 C45 C44 120.0 .
C45 C46 C47 120.0 .
C46 C47 C48 120.0 .
N17 C48 C47 120.0 .
C44 N17 C48 120.0 .
C44 N17 Cu6 118.10(19) .
C48 N17 Cu6 121.73(19) .
C8 C9 N5 117(3) .
C9 C8 C7 105(2) .
N6 C7 C8 107(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.891(15) .
Cu1 N9 1.967(6) .
Cu1 O1 1.980(12) .
Cu1 N6 1.992(18) .
Cu2 N5 1.911(17) .
Cu2 N4 1.957(17) .
Cu2 O1 1.990(13) .
Cu2 N8 2.01(2) .
Cu3 N3 1.874(17) .
Cu3 N2 1.901(16) .
Cu3 O1 1.992(11) .
Cu3 N7 2.009(14) .
Cu4 N15 1.863(18) .
Cu4 N10 1.946(16) .
Cu4 O2 1.995(11) .
Cu4 N18 2.034(6) .
Cu5 N11 1.961(17) .
Cu5 N12 1.962(16) .
Cu5 O2 1.986(10) .
Cu5 N16 2.016(15) .
Cu6 N14 1.954(16) .
Cu6 N13 1.960(17) .
Cu6 O2 2.013(11) .
Cu6 N17 2.067(7) .
N1 C3 1.34(3) .
N1 N2 1.37(2) .
N2 C1 1.36(2) .
N3 C6 1.34(3) .
N3 N4 1.34(2) .
N4 C4 1.32(3) .
N5 C9 1.32(3) .
N5 N6 1.36(2) .
N6 C7 1.31(2) .
N7 C10 1.33(3) .
N7 C11 1.36(3) .
N10 N11 1.33(2) .
N10 C32 1.38(2) .
N11 C30 1.35(2) .
N12 C35 1.30(2) .
N12 N13 1.33(2) .
N13 C33 1.38(2) .
N14 C38 1.30(2) .
N14 N15 1.34(2) .
N15 C36 1.39(3) .
N16 C43 1.29(3) .
N16 C39 1.32(2) .
C1 C2 1.25(3) .
C2 C3 1.38(3) .
C4 C5 1.24(3) .
C5 C6 1.38(3) .
C10 C14 1.45(3) .
C11 C12 1.43(3) .
C12 C13 1.32(3) .
C13 C14 1.33(3) .
C13 C41 1.45(3) 4_664
C30 C31 1.31(3) .
C31 C32 1.49(3) .
C33 C34 1.32(3) .
C34 C35 1.38(3) .
C36 C37 1.43(4) .
C37 C38 1.33(3) .
C39 C40 1.40(3) .
C40 C41 1.35(3) .
C41 C42 1.41(3) .
C41 C13 1.45(3) 4_645
C42 C43 1.40(3) .
S1 O4 1.408(16) .
S1 O5 1.436(14) .
S1 O3 1.462(19) .
S1 C49 1.53(2) .
C49 F1 1.40(2) .
C49 F2 1.40(2) .
C49 F3 1.40(2) .
S2 O8 1.27(2) .
S2 C50 1.34(5) .
S2 O7 1.58(3) .
S2 O6 1.71(3) .
C50 F5 1.35(2) .
C50 F6 1.36(2) .
C50 F4 1.36(2) .
S3 O19 1.390(16) .
S3 O18 1.434(13) .
S3 O17 1.49(3) .
S3 C54 1.77(2) .
C54 F28 1.37(2) .
C54 F27 1.41(2) .
C54 F29 1.44(2) .
S4 O12 1.22(2) .
S4 O14 1.508(19) .
S4 O13 1.56(2) .
S4 C52 1.81(2) .
C52 F10 1.03(9) .
C52 F12 1.35(2) .
C52 F11 1.39(14) .
N8 C19 1.36(3) .
N8 C15 1.43(2) .
C15 C16 1.3902 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3903 .
N9 C24 1.3392 .
N9 C20 1.4105 .
C20 C21 1.4160 .
C21 C22 1.3710 .
C22 C23 1.3862 .
C22 C27 1.5373 .
C23 C24 1.4535 .
N18 C29 1.2457 .
N18 C25 1.4055 .
C25 C26 1.3035 .
C26 C27 1.2834 .
C27 C28 1.3679 .
C28 C29 1.4539 .
C44 N17 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3899 .
C46 C47 1.3900 .
C47 C48 1.3901 .
C48 N17 1.3901 .
C9 C8 1.25(4) .
C8 C7 1.34(4) .
